r24821 - /branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/auto_analysis_to_rigid.py -- July 30, 2014 - 09:34

Author: bugman
Date: Wed Jul 30 09:34:22 2014
New Revision: 24821

URL: http://svn.gna.org/viewcvs/relax?rev=24821&view=rev
Log:
Redesigned the Frame_order.test_auto_analysis system test.

This now uses a hypothetical new Optimisation_settings object from the frame 
order auto-analysis
module for holding all of the grid search, zooming grid search and 
minimisation settings.  This will
allow for far greater user control of the settings and hugely simplify the 
auto-analysis interface
by decreasing the number of input arguments.  It should also be less 
confusing.


Modified:
    
branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/auto_analysis_to_rigid.py

Modified: 
branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/auto_analysis_to_rigid.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/auto_analysis_to_rigid.py?rev=24821&r1=24820&r2=24821&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/auto_analysis_to_rigid.py
      (original)
+++ 
branches/frame_order_cleanup/test_suite/system_tests/scripts/frame_order/cam/auto_analysis_to_rigid.py
      Wed Jul 30 09:34:22 2014
@@ -28,46 +28,13 @@
 from time import asctime, localtime
 
 # relax module imports.
-from auto_analyses.frame_order import Frame_order_analysis
+from auto_analyses.frame_order import Frame_order_analysis, 
Optimisation_settings
 from data_store import Relax_data_store; ds = Relax_data_store()
 from status import Status; status = Status()
 
 
 # Analysis variables.
 #####################
-
-# The grid search size (the number of increments per dimension).
-GRID_INC = 2
-
-# The more precise grid search size for the initial rigid model (the number 
of increments per dimension).
-GRID_INC_RIGID = 2
-
-# The number of Sobol' points for the PCS numerical integration in the grid 
searches.
-NUM_INT_PTS_GRID = 1
-
-# The list of the number of Sobol' points for the PCS numerical integration 
to use iteratively in the optimisations after the grid search (for the PCS 
data subset).
-NUM_INT_PTS_SUBSET = [1]
-
-# The minimisation function tolerance cutoff to terminate optimisation (for 
the PCS data subset, see the minimise user function).
-FUNC_TOL_SUBSET = [1e-2]
-
-# The list of the number of Sobol' points for the PCS numerical integration 
to use iteratively in the optimisations after the grid search (for all PCS 
and RDC data).
-NUM_INT_PTS_FULL = [1]
-
-# The minimisation function tolerance cutoff to terminate optimisation (for 
all PCS and RDC data, see the minimise user function).
-FUNC_TOL_FULL = [1e-2]
-
-# The optimisation technique.
-MIN_ALGOR = 'simplex'
-
-# The number of Monte Carlo simulations to be used for error analysis at the 
end of the protocol.
-MC_NUM = 3
-
-# The number of Sobol' points for the PCS numerical integration during Monte 
Carlo simulations.
-MC_INT_PTS = 1
-
-# The minimisation function tolerance cutoff to terminate optimisation 
during Monte Carlo simulations.
-MC_FUNC_TOL = 1e-2
 
 # The frame order models to use.
 MODELS = [
@@ -81,6 +48,28 @@
     'pseudo-ellipse',
     'double rotor'
 ]
+
+# The number of Monte Carlo simulations to be used for error analysis at the 
end of the protocol.
+MC_NUM = 3
+
+# Rigid model optimisation setup.
+OPT_RIGID = Optimisation_settings()
+OPT_RIGID.add_grid(inc=4, num_int_pts=1)
+
+# PCS subset optimisation setup.
+OPT_SUBSET = Optimisation_settings()
+OPT_SUBSET.add_grid(inc=2, num_int_pts=1)
+OPT_SUBSET.add_min(min_algor='simplex', func_tol=1e-2, num_int_pts=1)
+
+# Full data set optimisation setup.
+OPT_FULL = Optimisation_settings()
+OPT_FULL.add_grid(inc=2, num_int_pts=1)
+OPT_FULL.add_min(min_algor='simplex', func_tol=1e-2, num_int_pts=1)
+
+# Monte Carlo simulation optimisation setup.
+OPT_MC = Optimisation_settings()
+OPT_MC.add_min(min_algor='simplex', func_tol=1e-2, num_int_pts=1)
+
 
 # Set up the base data pipes.
 #############################
@@ -205,4 +194,4 @@
 ############
 
 # Do not change!
-Frame_order_analysis(data_pipe_full=DATA, data_pipe_subset=SUBSET, 
pipe_bundle=PIPE_BUNDLE, results_dir=ds.tmpdir, grid_inc=GRID_INC, 
grid_inc_rigid=GRID_INC_RIGID, min_algor=MIN_ALGOR, 
num_int_pts_grid=NUM_INT_PTS_GRID, num_int_pts_subset=NUM_INT_PTS_SUBSET, 
func_tol_subset=FUNC_TOL_SUBSET, num_int_pts_full=NUM_INT_PTS_FULL, 
func_tol_full=FUNC_TOL_FULL, mc_sim_num=MC_NUM, mc_int_pts=MC_INT_PTS, 
mc_func_tol=MC_FUNC_TOL, models=MODELS)
+Frame_order_analysis(data_pipe_full=DATA, data_pipe_subset=SUBSET, 
pipe_bundle=PIPE_BUNDLE, results_dir=ds.tmpdir, opt_rigid=OPT_RIGID, 
opt_subset=OPT_SUBSET, opt_full=OPT_FULL, opt_mc=OPT_MC, mc_sim_num=MC_NUM, 
models=MODELS)